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DOI	10.1039/c7ee02702h
	Sulfide perovskites for solar energy conversion applications: Computational screening and synthesis of the selected compound LaYS3
	Kuhar K.; Crovetto A.; Pandey M.; Thygesen K.S.; Seger B.; Vesborg P.C.K.; Hansen O.; Chorkendorff I.; Jacobsen K.W.
发表日期	2017
ISSN	17545692
起始页码	2579
结束页码	2593
卷号	10 期号:12
英文摘要	One of the key challenges in photoelectrochemical water splitting is to identify efficient semiconductors with band gaps of the order of ∼2 eV to operate as the large-band-gap component in water splitting tandem devices. Here, we address this challenge by extensive computational screening of ternary sulfides followed by synthesis and confirmation of the properties of one of the most promising materials. The screening focusses on materials with ABS3 composition taking both perovskite and non-perovskite structures into consideration, and the material selection is based on descriptors for thermodynamic stability, light absorption, charge mobility, and defect tolerance. One of the most promising candidates identified is LaYS3. This material was synthesized directly in thin-film form demonstrating its stability, crystal structure, light absorption, and strong photoluminescence. These data confirms its potential applicability in tandem photoelectrochemical devices for hydrogen production. © The Royal Society of Chemistry.
英文关键词	Electrochemistry; Electromagnetic wave absorption; Energy conversion; Energy gap; Hydrogen production; Light absorption; Perovskite; Solar energy; Sulfur compounds; Charge mobilities; Defect tolerance; Material selection; Perovskite structures; Photo-electrochemical device; Photoelectrochemical water splitting; Ternary sulfide; Water splitting; Crystal structure; absorption; computer simulation; crystal structure; electrochemical method; electrochemistry; energy efficiency; equipment; film; perovskite; solar power; sulfide; thermodynamics
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190363
作者单位	CAMD, Department of Physics, Technical University of Denmark, Kongens Lyngby, DK - 2800, Denmark; SurfCat, Department of Physics, Technical University of Denmark, Kgs. Lyngby, DK - 2800, Denmark; Center for Nanostructured Graphene (CNG), Department of Physics, Technical University of Denmark, Kongens Lyngby, DK - 2800, Denmark; DTU Nanotech, Technical University of Denmark, Kongens Lyngby, DK - 2800, Denmark
推荐引用方式 GB/T 7714	Kuhar K.,Crovetto A.,Pandey M.,et al. Sulfide perovskites for solar energy conversion applications: Computational screening and synthesis of the selected compound LaYS3[J],2017,10(12).
APA	Kuhar K..,Crovetto A..,Pandey M..,Thygesen K.S..,Seger B..,...&Jacobsen K.W..(2017).Sulfide perovskites for solar energy conversion applications: Computational screening and synthesis of the selected compound LaYS3.Energy & Environmental Science,10(12).
MLA	Kuhar K.,et al."Sulfide perovskites for solar energy conversion applications: Computational screening and synthesis of the selected compound LaYS3".Energy & Environmental Science 10.12(2017).